3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C57H94O26 — CID 163026295

About 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 163026295) has the molecular formula C57H94O26 and a molecular weight of 1195.35 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 163026295
• Molecular Formula: C57H94O26
• Molecular Weight: 1195.35 g/mol
• Exact Mass: 1194.60
• IUPAC Name: 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C
• InChI: InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26-,27+,28+,29-,30-,31+,32+,33+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,51+,52+,54-,55+,56-,57+/m1/s1
• InChIKey: NTYAVUNEPXGZQJ-XIYOSUSCSA-N
• XLogP: -2.18
• TPSA: 420.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.35
LogP ≤ 5	-2.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 163026295) is 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C.

What is the InChIKey of 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is NTYAVUNEPXGZQJ-XIYOSUSCSA-N. The full InChI is InChI=1S/C57H94O26/c1-24(2)10-9-14-57(8,83-51-47(74)43(70)40(67)30(80-51)23-76-49-45(72)41(68)37(64)27(20-58)77-49)25-11-16-56(7)36(25)26(60)18-32-54(5)15-13-33(53(3,4)31(54)12-17-55(32,56)6)81-52-48(44(71)38(65)28(21-59)78-52)82-50-46(73)42(69)39(66)29(79-50)22-75-35(63)19-34(61)62/h10,25-33,36-52,58-60,64-74H,9,11-23H2,1-8H3,(H,61,62)/t25-,26-,27+,28+,29-,30-,31+,32+,33+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45-,46+,47-,48+,49+,50+,51+,52+,54-,55+,56-,57+/m1/s1.

What are the key properties of 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 1195.35 g/mol, XLogP of -2.18, 19 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3R,4R,5S,6S)-6-[(2R,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8S,9S,10S,12R,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 163026295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).